LAMMPS (10 Jan 2012)
# FENE beadspring benchmark

variable	x index 1
variable	y index 1
variable	z index 1

units		lj
atom_style	bond
atom_modify	map hash
special_bonds   fene

read_data	data.chain
  1 = max bonds/atom
  orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
  1 by 2 by 2 MPI processor grid
  32000 atoms
  32000 velocities
  31680 bonds
  2 = max # of 1-2 neighbors
  2 = max # of special neighbors

replicate	$x $y $z
replicate	2 $y $z
replicate	2 2 $z
replicate	2 2 1
  orthogonal box = (-16.796 -16.796 -16.796) to (50.388 50.388 16.796)
  2 by 2 by 1 MPI processor grid
  128000 atoms
  126720 bonds
  2 = max # of 1-2 neighbors
  2 = max # of special neighbors

neighbor	0.4 bin
neigh_modify	every 1 delay 1

bond_style      fene
bond_coeff	1 30.0 1.5 1.0 1.0

pair_style	lj/cut 1.12
pair_modify	shift yes
pair_coeff	1 1 1.0 1.0 1.12

fix		1 all nve
fix		2 all langevin 1.0 1.0 10.0 904297

thermo          100
timestep	0.012

run		100
Memory usage per processor = 13.3552 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0   0.97027498   0.44484087    20.494523    22.394765    4.6721833 
     100   0.97682955   0.44239968    20.500229    22.407862    4.6527025 
Loop time of 1.16957 on 4 procs for 100 steps with 128000 atoms

Pair  time (%) = 0.227149 (19.4215)
Bond  time (%) = 0.123806 (10.5856)
Neigh time (%) = 0.472906 (40.4341)
Comm  time (%) = 0.0951706 (8.13721)
Outpt time (%) = 0.000224173 (0.0191671)
Other time (%) = 0.250317 (21.4025)

Nlocal:    32000 ave 32015 max 31983 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost:    9492 ave 9522 max 9432 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs:    155837 ave 156079 max 155506 min
Histogram: 1 0 0 0 0 1 0 0 1 1

Total # of neighbors = 623349
Ave neighs/atom = 4.86991
Ave special neighs/atom = 1.98
Neighbor list builds = 25
Dangerous builds = 0
